5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate

C12H11BrNO5- — CID 7353711

IUPAC5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
SMILESCOC(=O)CCC(=O)Nc1ccc(Br)cc1C(=O)[O-]
InChIInChI=1S/C12H12BrNO5/c1-19-11(16)5-4-10(15)14-9-3-2-7(13)6-8(9)12(17)18/h2-3,6H,4-5H2,1H3,(H,14,15)(H,17,18)/p-1
InChIKeyGPFHJVUUQWGGRK-UHFFFAOYSA-M
MW329.13 g/mol
LogP0.70
Rot. Bonds5

About 5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate

5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate (PubChem CID 7353711) has the molecular formula C12H11BrNO5- and a molecular weight of 329.13 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
PubChem CID7353711
Molecular FormulaC12H11BrNO5-
Molecular Weight329.13 g/mol
Exact Mass327.98
IUPAC Name5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
SMILESCOC(=O)CCC(=O)Nc1ccc(Br)cc1C(=O)[O-]
InChIInChI=1S/C12H12BrNO5/c1-19-11(16)5-4-10(15)14-9-3-2-7(13)6-8(9)12(17)18/h2-3,6H,4-5H2,1H3,(H,14,15)(H,17,18)/p-1
InChIKeyGPFHJVUUQWGGRK-UHFFFAOYSA-M
XLogP0.70
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-(3-carboxylatopropanoylamino)benzoate
CID 7039982
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652
5-bromo-2-(butanoylamino)benzamide
CID 12989236
tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
CID 106707168
2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate
CID 6982576
5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate
CID 7299900
ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 33142715
methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383
5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate
CID 6058220
5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 2164227

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate?
The IUPAC name of 5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate (CID 7353711) is 5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate.
What is the SMILES notation for 5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate?
The canonical SMILES for 5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate is COC(=O)CCC(=O)Nc1ccc(Br)cc1C(=O)[O-].
What is the InChIKey of 5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate?
The InChIKey is GPFHJVUUQWGGRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12BrNO5/c1-19-11(16)5-4-10(15)14-9-3-2-7(13)6-8(9)12(17)18/h2-3,6H,4-5H2,1H3,(H,14,15)(H,17,18)/p-1.
What are the key properties of 5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate?
5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate has a molecular weight of 329.13 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate is sourced from PubChem (CID 7353711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).